pyrifenox_Z_CONF1_gas

Title:	pyrifenox_Z_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212935
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF1_gas
Cl	0.384706	-0.462630	-1.970851
Cl	-4.510495	0.904113	-0.298946
O	0.495716	-3.121295	-0.179997
N	1.382237	-2.406836	0.557086
N	1.718367	3.169797	0.538233
C	1.831388	-0.397916	1.740588
C	0.929851	-1.280410	0.925460
C	-0.416680	-0.757775	0.592711
C	2.169165	0.856659	0.980417
C	-0.763352	-0.354693	-0.692677
C	-1.369669	-0.625090	1.596059
C	3.141953	0.855075	-0.010510
C	1.489646	2.048175	1.203525
C	-2.018014	0.160626	-0.974925
C	-2.632767	-0.121545	1.338956
C	-2.945485	0.268300	0.047289
C	3.395713	2.021648	-0.709066
C	2.653828	3.151984	-0.397607
C	1.104377	-4.299207	-0.656329
H	1.339573	-0.136026	2.682101
H	2.735188	-0.954376	1.991071
H	-1.120471	-0.934554	2.603323
H	3.688978	-0.053488	-0.232029
H	0.716077	2.093384	1.964753
H	-2.266299	0.474420	-1.978581
H	-3.363415	-0.034944	2.130385
H	4.148996	2.058287	-1.483916
H	2.822057	4.082631	-0.928345
H	1.467690	-4.928119	0.159593
H	1.934268	-4.083598	-1.333649
H	0.332411	-4.836635	-1.203483

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C10	1.721458
Cl2	C16	1.724353
O3	C19	1.408842
O3	N4	1.356342
N4	C7	1.268538
N5	C13	1.323995
N5	C18	1.323330
C6	C9	1.505295
C6	C7	1.501998
C6	H20	1.094036
C6	H21	1.090525
C7	C8	1.482233
C8	C10	1.390999
C8	C11	1.390144
C9	C13	1.389688
C9	C12	1.388616
C10	C14	1.385422
C11	C15	1.383863
C11	H22	1.082797
C12	C17	1.383209
C12	H23	1.083418
C13	H24	1.086242
C14	C16	1.384456
C14	H25	1.080480
C15	C16	1.384982
C15	H26	1.080605
C17	C18	1.387465
C17	H27	1.081282
C18	H28	1.084476
C19	H30	1.092689
C19	H29	1.092362
C19	H31	1.088181

Total SCF energy

	Value	Units
Total Energy	-1645.84504238	Eh
Nuclear Repulsion	1651.20280431	Eh
Electronic Energy	-3297.04784669	Eh
One Electron Energy	-5538.03496000	Eh
Two Electron Energy	2240.98711330	Eh
Potential Energy	-3287.34520573	Eh
Kinetic Energy	1641.50016335	Eh
Virial Ratio	2.00264690
Dispersion correction	-0.016510033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.32927	-16.85112	0.47815
y	-7.07253	6.19101	-0.88153
z	7.25988	-7.05791	0.20197
μ [Debye]			2.60023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84504238	Eh
Final Single Point Energy	-1645.86155242
Nuclear Repulsion	1651.20280431	Eh
Dispersion correction	-0.016510033	Eh

Report data

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